EcoDrugPlus


Synonyms	Dexisometheptene mucate TNX-201
Status
Molecule Category	Mixture
UNII	G5E8S36F0N

Synonyms

Dexisometheptene mucate

TNX-201

Status

Molecule Category

Mixture

UNII

G5E8S36F0N


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	WSXKZIDINJKWPM-PPPDGRNVSA-N
Smiles	CN[C@H](C)CCC=C(C)C.CN[C@H](C)CCC=C(C)C.O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O
InChI	InChI=1S/2C9H19N.C6H10O8/c21-8(2)6-5-7-9(3)10-4;7-1(3(9)5(11)12)2(8)4(10)6(13)14/h26,9-10H,5,7H2,1-4H3;1-4,7-10H,(H,11,12)(H,13,14)/t2*9-;1-,2-,3-,4+/m111/s1

InChI Key

WSXKZIDINJKWPM-PPPDGRNVSA-N

Smiles

CN[C@H](C)CCC=C(C)C.CN[C@H](C)CCC=C(C)C.O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O

InChI

InChI=1S/2C9H19N.C6H10O8/c2*1-8(2)6-5-7-9(3)10-4;7-1(3(9)5(11)12)2(8)4(10)6(13)14/h2*6,9-10H,5,7H2,1-4H3;1-4,7-10H,(H,11,12)(H,13,14)/t2*9-;1-,2-,3-,4+/m111/s1

Property Name	Value
Molecular Formula	C24H48N2O8
Molecular Weight	492.65
AlogP	2.34
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	12.03
Molecular species	BASE
Aromatic Rings	0.0
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C24H48N2O8

Molecular Weight

492.65

AlogP

2.34

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

12.03

Molecular species

BASE

Aromatic Rings

0.0

Heavy Atoms

10.0

Resources	Reference
ChEMBL	CHEMBL3707373
FDA SRS	G5E8S36F0N
PubChem	76853225

Resources

Reference

ChEMBL

CHEMBL3707373

FDA SRS

G5E8S36F0N

PubChem

76853225


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

DEXISOMETHEPTENE MUCATE

Structure

Physicochemical Descriptors

Cross References